Robust protocols for high-throughput alchemical free energy calculations

被引:0
|
作者
Bosisio, Stefano [1 ]
Michel, Julien [1 ]
机构
[1] Univ Edinburgh, Chem, Edinburgh, Midlothian, Scotland
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
570
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations
    Nelson, Lauren
    Bariami, Sofia
    Ringrose, Chris
    Horton, Joshua T.
    Kurdekar, Vadiraj
    Mey, Antonia S. J. S.
    Michel, Julien
    Cole, Daniel J.
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 61 (05) : 2124 - 2130
  • [2] Software pipelines for high throughput alchemical binding free energy calculations
    Mey, Antonia
    Juarez, Jordi
    Michel, Julien
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [3] Robust simulation workflows for alchemical binding free energy calculations
    Mey, A. S. J. S.
    Jimenez, J. Juarez
    Michel, J.
    [J]. EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2017, 46 : S224 - S224
  • [4] Applicability of Free Energy Calculations Using High-Throughput Grid Approach
    Kmunicek, Jan
    Kulhanek, Petr
    Strelcova, Zora
    [J]. DATA DRIVEN E-SCIENCE, ISGC 2010: USE CASES AND SUCCESSFUL APPLICATIONS OF DISTRIBUTED COMPUTING INFRASTRUCTURES, 2011, : 459 - 474
  • [5] Dummy Atoms in Alchemical Free Energy Calculations
    Fleck, Markus
    Wieder, Marcus
    Boresch, Stefan
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (07) : 4403 - 4419
  • [6] SurfFlow: High-throughput surface energy calculations for arbitrary crystals
    Yalcin, Firat
    Wolloch, Michael
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2024, 234
  • [7] SURFFLOW: High-throughput surface energy calculations for arbitrary crystals
    Yalcin, Firat
    Wolloch, Michael
    [J]. Computational Materials Science, 2024, 234
  • [8] Retaining the Self Interactions in Alchemical Free Energy Calculations
    Mugnai, Mauro L.
    Elber, Ron
    [J]. BIOPHYSICAL JOURNAL, 2012, 102 (03) : 170A - 170A
  • [9] Perspective: Alchemical free energy calculations for drug discovery
    Mobley, David L.
    Klimovich, Pavel V.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (23):
  • [10] Improving and applying alchemical binding free energy calculations
    Mobley, David
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251